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Heterocyclic nitro compounds

X. Application of the MO LCAO method for the calculation of the electronic parameters of 1,2,4-triazole derivatives

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Chemistry of Heterocyclic Compounds Aims and scope

Abstract

The MO LCAO method with the Hückel approximation was used to calculate the π-electron densities, the bond orders, and the energies of the π -electron interaction of a number of 1,2,4-triazole derivatives. The results obtained agree satisfactorily with the chemical and physicochemical properties of the triazoles.

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Authors and Affiliations

  1. Lensovet Leningrad Technological Institute, USSR

    V. V. Mel'nikov, M. S. Pevzner, V. V. Stolpakova & L. F. Khor'kova

Authors
  1. V. V. Mel'nikov
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  2. M. S. Pevzner
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  3. V. V. Stolpakova
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  4. L. F. Khor'kova
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Additional information

See [1] for communication IX.

Translated from Khimiya Geterotsiklicheskikh Soedinenii, No. 3, pp. 409–413, March, 1971.

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Mel'nikov, V.V., Pevzner, M.S., Stolpakova, V.V. et al. Heterocyclic nitro compounds. Chem Heterocycl Compd 7, 377–380 (1971). https://doi.org/10.1007/BF00944428

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  • DOI: https://doi.org/10.1007/BF00944428

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